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7-(1-phenylcyclopropanecarbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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ChemBase ID:
322375
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Molecular Formular:
C17H17N3O2
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Molecular Mass:
295.33578
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Monoisotopic Mass:
295.1320768
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SMILES and InChIs
SMILES:
C1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)(CC1)c1ccccc1
Canonical SMILES:
O=C(C1(CC1)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
InChI:
InChI=1S/C17H17N3O2/c21-15-13-6-9-20(10-14(13)18-11-19-15)16(22)17(7-8-17)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,21)
InChIKey:
UBYHWNBQVSGMFD-UHFFFAOYSA-N
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Cite this record
CBID:322375 http://www.chembase.cn/molecule-322375.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(1-phenylcyclopropanecarbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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IUPAC Traditional name
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7-(1-phenylcyclopropanecarbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
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Synonyms
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7-[(1-phenylcyclopropyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.365082
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.9245807
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LogD (pH = 7.4)
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0.92050797
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Log P
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0.92465305
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Molar Refractivity
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82.8407 cm3
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Polarizability
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31.304914 Å3
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Polar Surface Area
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61.77 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.08
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LOG S
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-2.28
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Polar Surface Area
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66.06 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent